2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

C33H34N4O3 — CID 78011225

IUPAC2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cnn(C(C)C)c3)cc12
InChIInChI=1S/C33H34N4O3/c1-20(2)37-19-27(17-34-37)22(4)35-32(38)26-14-15-31-30(16-26)21(3)23(5)36(31)18-24-10-12-25(13-11-24)28-8-6-7-9-29(28)33(39)40/h6-17,19-20,22H,18H2,1-5H3,(H,35,38)(H,39,40)
InChIKeyZTUGAAZHOWHNOO-UHFFFAOYSA-N
MW534.66 g/mol
LogP6.94
Rot. Bonds8

About 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 78011225) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID78011225
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cnn(C(C)C)c3)cc12
InChIInChI=1S/C33H34N4O3/c1-20(2)37-19-27(17-34-37)22(4)35-32(38)26-14-15-31-30(16-26)21(3)23(5)36(31)18-24-10-12-25(13-11-24)28-8-6-7-9-29(28)33(39)40/h6-17,19-20,22H,18H2,1-5H3,(H,35,38)(H,39,40)
InChIKeyZTUGAAZHOWHNOO-UHFFFAOYSA-N
XLogP6.94
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4-[4-[[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
7-propan-2-yl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1H-indole-2-carboxylic acid
CID 129187494
4-Cyclohexyl-2-methylpyrazolo[4,3-b]indole-7-carboxylic acid
CID 157037881
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
4-[(2E)-2-{[1-(propan-2-yl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9657171
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 78011225) is 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NC(C)c3cnn(C(C)C)c3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZTUGAAZHOWHNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c1-20(2)37-19-27(17-34-37)22(4)35-32(38)26-14-15-31-30(16-26)21(3)23(5)36(31)18-24-10-12-25(13-11-24)28-8-6-7-9-29(28)33(39)40/h6-17,19-20,22H,18H2,1-5H3,(H,35,38)(H,39,40).
What are the key properties of 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 534.66 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[1-(1-propan-2-ylpyrazol-4-yl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 78011225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).